methyl 4-[6-[4-[[4-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C30H34N8O5 — CID 24936050

IUPACmethyl 4-[6-[4-[[4-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CO)cc5)cc4)nc32)CC1
InChIInChI=1S/C30H34N8O5/c1-42-30(41)37-12-10-24(11-13-37)38-28-25(18-31-38)27(36-14-16-43-17-15-36)34-26(35-28)21-4-8-23(9-5-21)33-29(40)32-22-6-2-20(19-39)3-7-22/h2-9,18,24,39H,10-17,19H2,1H3,(H2,32,33,40)
InChIKeyDLIGFKRUAOAIBA-UHFFFAOYSA-N
MW586.65 g/mol
LogP3.87
Rot. Bonds6

About methyl 4-[6-[4-[[4-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

methyl 4-[6-[4-[[4-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 24936050) has the molecular formula C30H34N8O5 and a molecular weight of 586.65 g/mol. Its IUPAC name is methyl 4-[6-[4-[[4-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[4-[[4-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID24936050
Molecular FormulaC30H34N8O5
Molecular Weight586.65 g/mol
Exact Mass586.27
IUPAC Namemethyl 4-[6-[4-[[4-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CO)cc5)cc4)nc32)CC1
InChIInChI=1S/C30H34N8O5/c1-42-30(41)37-12-10-24(11-13-37)38-28-25(18-31-38)27(36-14-16-43-17-15-36)34-26(35-28)21-4-8-23(9-5-21)33-29(40)32-22-6-2-20(19-39)3-7-22/h2-9,18,24,39H,10-17,19H2,1H3,(H2,32,33,40)
InChIKeyDLIGFKRUAOAIBA-UHFFFAOYSA-N
XLogP3.87
TPSA146.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.65
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[4-[[4-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[6-[4-[[4-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 24936050) is methyl 4-[6-[4-[[4-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-[4-[[4-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[6-[4-[[4-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CO)cc5)cc4)nc32)CC1.
What is the InChIKey of methyl 4-[6-[4-[[4-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is DLIGFKRUAOAIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O5/c1-42-30(41)37-12-10-24(11-13-37)38-28-25(18-31-38)27(36-14-16-43-17-15-36)34-26(35-28)21-4-8-23(9-5-21)33-29(40)32-22-6-2-20(19-39)3-7-22/h2-9,18,24,39H,10-17,19H2,1H3,(H2,32,33,40).
What are the key properties of methyl 4-[6-[4-[[4-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
methyl 4-[6-[4-[[4-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 586.65 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[4-[[4-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24936050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).